1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine

C17H23N3O — CID 114730043

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
SMILESCNC(c1cc2cccc(C)c2o1)C1CN2CCN1CC2
InChIInChI=1S/C17H23N3O/c1-12-4-3-5-13-10-15(21-17(12)13)16(18-2)14-11-19-6-8-20(14)9-7-19/h3-5,10,14,16,18H,6-9,11H2,1-2H3
InChIKeyZRDONCHDJRJCCY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.00
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 114730043) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
PubChem CID114730043
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
SMILESCNC(c1cc2cccc(C)c2o1)C1CN2CCN1CC2
InChIInChI=1S/C17H23N3O/c1-12-4-3-5-13-10-15(21-17(12)13)16(18-2)14-11-19-6-8-20(14)9-7-19/h3-5,10,14,16,18H,6-9,11H2,1-2H3
InChIKeyZRDONCHDJRJCCY-UHFFFAOYSA-N
XLogP2.00
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine with MolForge

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Related Compounds

1-(2,2-dimethylcyclopropyl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
CID 107005057
1-cycloheptyl-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
CID 114729233
N-methyl-1-(7-methyl-1-benzofuran-2-yl)-1-(3-methylcyclopentyl)methanamine
CID 114729277
N-methyl-1-(7-methyl-1-benzofuran-2-yl)-1-(oxan-3-yl)methanamine
CID 114729155
[1-benzofuran-2-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105250125
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
[(2,2-dimethylcyclopropyl)-(7-methyl-1-benzofuran-2-yl)methyl]hydrazine
CID 107005862
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(3-propylphenyl)methanamine
CID 116544818
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 79974832
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79974913
[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(7-methyl-1-benzofuran-2-yl)methyl]hydrazine
CID 105224637
2-cycloheptyl-N-methyl-1-(7-methyl-1-benzofuran-2-yl)ethanamine
CID 105045483

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine (CID 114730043) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine is CNC(c1cc2cccc(C)c2o1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is ZRDONCHDJRJCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-4-3-5-13-10-15(21-17(12)13)16(18-2)14-11-19-6-8-20(14)9-7-19/h3-5,10,14,16,18H,6-9,11H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 285.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114730043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).